کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6928755 1449345 2018 19 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Gaussian basis implementation of the charge patching method
ترجمه فارسی عنوان
پایه گاوسی اجرای روش شارژ
کلمات کلیدی
روش تسریع شارژ، تئوری کاربردی تراکم، اساس گاوسی، ساختار الکترونیکی، نیمه هادی ها،
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
چکیده انگلیسی
We present the implementation of the density functional theory based charge patching method using the basis of Gaussian functions. The method is based on the assumption that the electronic charge density of a large system is the sum of contributions of individual atoms, so called charge density motifs, that are obtained from calculations of small prototype systems. In our implementation wave functions and electronic charge density are represented using the basis of Gaussian functions, while charge density motifs are represented using a real space grid. A constrained minimization procedure is used to obtain Gaussian basis representation of charge density from real space representation of motifs. The code based on this implementation exhibits superior performance in comparison to previous implementation of the charge patching method using the basis of plane waves. It enables calculations of electronic structure of systems with around 1000 atoms on a single CPU core with computational time of just several hours.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 368, 1 September 2018, Pages 196-209
نویسندگان
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